Interaction of DMAZ and TEMED - A DFT Treatise

Abstract

In the present study, interaction of DMAZ and TEMED has been investigated within the limitations of density functional theory at the level of B3LYP/6-31++G(d,p). DMAZ is an explosive material but it is also oxidant constituent of some hypergolic systems. TEMED or TEMEDA acts as the partner of DMAZ. The interaction has been investigated and the findings reveal that in the absence of any hypergolic reaction, the interaction is of mainly electrostatic in nature, no bond cleavages or new bond formations happen. The variations are only of conformational in character. The composite is electronically stable in the static conditions and thermally favorable. Some quantum chemical, electronic and spectral data have been collected and discussed.